Workshop IV: Electrochemistry Hackathon: Bridging the Gap Between Implicit and Explicit Methods

November 17 - 21, 2025


This collaborative hackathon will bring together long-term participants of the IPAM program, with their strong backgrounds in mathematics, electrochemistry, and computational science, to bridge the gap between implicit (deterministic) and explicit (stochastic) methods, as well as deterministic and stochastic methods, in electrochemistry. Participants will work in small interdisciplinary teams to implement and optimize the developed approaches from the previous workshops. The hackathon will foster creative problem-solving, encouraging the integration of both deterministic and stochastic aspects to simulate electrochemical systems more accurately. This interactive event will culminate in the presentation of novel solutions and an open-source platform for fruitful discussions on the future of electrochemical modeling.

Topics include:

  • Implementation and test of interaction kernels and implicit solvent approaches developed in the program in existing DFT codes
  • Development and analysis of electrochemical model systems to benchmark the developed algorithms
  • Implement and analysis of various potentiostats and electrostatic boundary conditions to define standards for the modeling community
  • Benchmark the accuracy and performance of implicit solvent approaches against interaction kernel and fully explicit approaches and/or of coarse-grained models against explicit microscale models

Organizing Committee

Richard Hennig (University of Florida)
Fei Lu (Johns Hopkins University)
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung)
Keith Promislow (Michigan State University)
Ravishankar Sundararaman (Rensselaer Polytechnic Institute)
Ping Yang (Los Alamos National Laboratory)